5-[[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]morpholin-3-one

C27H21F3N2O4 — CID 72572255

IUPAC5-[[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]morpholin-3-one
SMILESO=C1COCC(Cc2ccc(Oc3ccc(C=C4C(=O)Nc5ccccc54)cc3C(F)(F)F)cc2)N1
InChIInChI=1S/C27H21F3N2O4/c28-27(29,30)22-13-17(12-21-20-3-1-2-4-23(20)32-26(21)34)7-10-24(22)36-19-8-5-16(6-9-19)11-18-14-35-15-25(33)31-18/h1-10,12-13,18H,11,14-15H2,(H,31,33)(H,32,34)
InChIKeyHKICUFAZYFGVSE-UHFFFAOYSA-N
MW494.47 g/mol
LogP5.05
Rot. Bonds5

About 5-[[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]morpholin-3-one

5-[[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]morpholin-3-one (PubChem CID 72572255) has the molecular formula C27H21F3N2O4 and a molecular weight of 494.47 g/mol. Its IUPAC name is 5-[[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]morpholin-3-one.

Molecular Properties

Compound Name5-[[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]morpholin-3-one
PubChem CID72572255
Molecular FormulaC27H21F3N2O4
Molecular Weight494.47 g/mol
Exact Mass494.15
IUPAC Name5-[[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]morpholin-3-one
SMILESO=C1COCC(Cc2ccc(Oc3ccc(C=C4C(=O)Nc5ccccc54)cc3C(F)(F)F)cc2)N1
InChIInChI=1S/C27H21F3N2O4/c28-27(29,30)22-13-17(12-21-20-3-1-2-4-23(20)32-26(21)34)7-10-24(22)36-19-8-5-16(6-9-19)11-18-14-35-15-25(33)31-18/h1-10,12-13,18H,11,14-15H2,(H,31,33)(H,32,34)
InChIKeyHKICUFAZYFGVSE-UHFFFAOYSA-N
XLogP5.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]morpholin-3-one?
The IUPAC name of 5-[[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]morpholin-3-one (CID 72572255) is 5-[[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]morpholin-3-one.
What is the SMILES notation for 5-[[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]morpholin-3-one?
The canonical SMILES for 5-[[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]morpholin-3-one is O=C1COCC(Cc2ccc(Oc3ccc(C=C4C(=O)Nc5ccccc54)cc3C(F)(F)F)cc2)N1.
What is the InChIKey of 5-[[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]morpholin-3-one?
The InChIKey is HKICUFAZYFGVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O4/c28-27(29,30)22-13-17(12-21-20-3-1-2-4-23(20)32-26(21)34)7-10-24(22)36-19-8-5-16(6-9-19)11-18-14-35-15-25(33)31-18/h1-10,12-13,18H,11,14-15H2,(H,31,33)(H,32,34).
What are the key properties of 5-[[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]morpholin-3-one?
5-[[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]morpholin-3-one has a molecular weight of 494.47 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]morpholin-3-one is sourced from PubChem (CID 72572255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).